Vibrational zero-point energy, 12
Vitamin B12, 426 See also Cyanocobalamin
W
Water Gas Shift (WGS), 352, 357
Water oxidation catalysis, 420
Wave function methods, 267
WFT-in-DFT, 174 See also Embedding
Wulff construction, 350, 355, 369, 377
X
Xanthine oxidase, 48, 418
X-ray Absorption Near Edge Structure
(XANES), 238, 240, 318
X-ray Absorption Spectroscopy (XAS), 172,
187–190, 193, 196–198, 200–203,
205–209
X-ray crystallography, 46, 59, 221, 297, 442,
519
X-ray Photoelectron spectroscopy (XPS), 187,
189, 194, 195, 318, 319, 331, 355
Y
Yamaguchi formula, 94
Z
Zeeman effect, 35, 38, 41, 43, 45, 174, 175
Zeolites, 345, 346, 369–374
Zero-Field Splitting (ZFS), 35, 36, 42, 56, 93
Zero-order regular approximation for
relativistic effects (ZORA), 43, 44, 47,
48, 50, 51, 56, 126, 167
Zinc, 69
Zirconium, 351, 367–369
532
Index